4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C29H20F2N12O7 — CID 162752413

IUPAC4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESNc1cc(C(=O)Nc2cc(OCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn2nnnc12
InChIInChI=1S/C29H20F2N12O7/c30-16-8-14(28(46)47)20(34-26(44)19-1-2-24(37-36-19)42-5-4-33-12-42)7-13(16)3-6-50-23-11-21(15(29(48)49)9-17(23)31)35-27(45)22-10-18(32)25-38-40-41-43(25)39-22/h1-2,4-5,7-12H,3,6,32H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49)
InChIKeyFCJIBYJTDRNNJI-UHFFFAOYSA-N
MW686.55 g/mol
LogP1.88
Rot. Bonds11

About 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 162752413) has the molecular formula C29H20F2N12O7 and a molecular weight of 686.55 g/mol. Its IUPAC name is 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID162752413
Molecular FormulaC29H20F2N12O7
Molecular Weight686.55 g/mol
Exact Mass686.15
IUPAC Name4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESNc1cc(C(=O)Nc2cc(OCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn2nnnc12
InChIInChI=1S/C29H20F2N12O7/c30-16-8-14(28(46)47)20(34-26(44)19-1-2-24(37-36-19)42-5-4-33-12-42)7-13(16)3-6-50-23-11-21(15(29(48)49)9-17(23)31)35-27(45)22-10-18(32)25-38-40-41-43(25)39-22/h1-2,4-5,7-12H,3,6,32H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49)
InChIKeyFCJIBYJTDRNNJI-UHFFFAOYSA-N
XLogP1.88
TPSA267.62 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.55
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 162752413) is 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is Nc1cc(C(=O)Nc2cc(OCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn2nnnc12.
What is the InChIKey of 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is FCJIBYJTDRNNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N12O7/c30-16-8-14(28(46)47)20(34-26(44)19-1-2-24(37-36-19)42-5-4-33-12-42)7-13(16)3-6-50-23-11-21(15(29(48)49)9-17(23)31)35-27(45)22-10-18(32)25-38-40-41-43(25)39-22/h1-2,4-5,7-12H,3,6,32H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49).
What are the key properties of 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 686.55 g/mol, XLogP of 1.88, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-carboxy-2-fluorophenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 162752413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).